N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide

C21H20N6O2 — CID 11545541

IUPACN-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N6O2/c1-13-11-19(25-24-13)23-20-17-5-3-4-6-18(17)21(29)27(26-20)12-15-7-9-16(10-8-15)22-14(2)28/h3-11H,12H2,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyJRBMAZMBQUFLGS-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.18
Rot. Bonds5

About N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide

N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide (PubChem CID 11545541) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide
PubChem CID11545541
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIInChI=1S/C21H20N6O2/c1-13-11-19(25-24-13)23-20-17-5-3-4-6-18(17)21(29)27(26-20)12-15-7-9-16(10-8-15)22-14(2)28/h3-11H,12H2,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyJRBMAZMBQUFLGS-UHFFFAOYSA-N
XLogP3.18
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide (CID 11545541) is N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide?
The InChIKey is JRBMAZMBQUFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13-11-19(25-24-13)23-20-17-5-3-4-6-18(17)21(29)27(26-20)12-15-7-9-16(10-8-15)22-14(2)28/h3-11H,12H2,1-2H3,(H,22,28)(H2,23,24,25,26).
What are the key properties of N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide?
N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide has a molecular weight of 388.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 11545541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).